CompChem-Database: details for selected entry

ChEBI187768 (102170)

FormulaC41H72O3
MW613.02
InChIKeyZREKAWAROKJCRC-UHFFFAOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms116
Number_Heavy_Atoms44
Number_Rings1
Number_Bonds116
Rotat_Bonds35
Unbranched_Chain33
Chiral_Centers0
ONatoms3
HB_Donor1
HB_Acceptor2
OpenEye_HB_Donors1
OpenEye_HB_Acceptors1
Lipinski_HB_Donors1
Lipinski_HB_Acceptors3
Lipinski_Violations2
XLogP30
XLogP16.78
logP13.6715
PSA46.53
MR198.472
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-254.84579
PM7_Total_Energy_ev-6897.31947
PM7_Electronic_Energy_ev-79688.19986
PM7_Dipole_Debye1.23354
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.3
PM7_LUMO_Energy_ev-0.727
PM7_COSMO_Area_square_ang717.28
PM7_COSMO_Volue_cubic_ang925.23
PM7_Electron_Affinity_ev0.727
PM7_Ionization_Energy_ev9.3
PM7_Energy_Gap_ev8.573
PM7_Global_Hardness_ev4.2865
PM7_Global_Softness_ev0.23329056339671062
PM7_Chemical_Potential_ev-5.0135
PM7_Electronigativity_ev5.0135
PM7_Back_Donation_Energy_ev-1.071625
PM7_Electrophilicity_ev2.93190041409075
OPENEYE_Namedotriacontyl (~{E})-3-(4-hydroxyphenyl)prop-2-enoate
SMILESc1cc(ccc1C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)O
Canonical_SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c1ccc(cc1)O
InChI1/C41H72O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-38-44-41(43)37-34-39-32-35-40(42)36-33-39/h32-37,42H,2-31,38H2,1H3
InChI_3D1S/C41H72O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-38-44-41(43)37-34-39-32-35-40(42)36-33-39/h32-37,42H,2-31,38H2,1H3/b37-34+
AuxInfo1/0/N:10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,1,2,7,3,4,8,41,5,6,9,43,42,44/E:(32,33)(35,36)/rA:116nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;d9;s6;s9s41;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s43;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-35,0;1.7321,-34,0;1.7321,-33,0;1.7321,-32,0;1.7321,-31,0;1.7321,-30,0;1.7321,-29,0;1.7321,-28,0;1.7321,-27,0;1.7321,-26,0;1.7321,-25,0;1.7321,-24,0;1.7321,-23,0;1.7321,-22,0;1.7321,-21,0;1.7321,-20,0;1.7321,-19,0;1.7321,-18,0;1.7321,-17,0;1.7321,-16,0;1.7321,-15,0;1.7321,-14,0;1.7321,-13,0;1.7321,-12,0;1.7321,-11,0;1.7321,-10,0;1.7321,-9,0;1.7321,-8,0;1.7321,-7,0;1.7321,-6,0;1.7321,-5,0;1.7321,-4,0;0,-3,0;0,3.0104,0;1.7321,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;1.2321,-35,0;2.2321,-35,0;1.7321,-35.5,0;2.2321,-34,0;1.2321,-34,0;2.2321,-33,0;1.2321,-33,0;2.2321,-32,0;1.2321,-32,0;2.2321,-31,0;1.2321,-31,0;2.2321,-30,0;1.2321,-30,0;2.2321,-29,0;1.2321,-29,0;2.2321,-28,0;1.2321,-28,0;2.2321,-27,0;1.2321,-27,0;2.2321,-26,0;1.2321,-26,0;2.2321,-25,0;1.2321,-25,0;2.2321,-24,0;1.2321,-24,0;2.2321,-23,0;1.2321,-23,0;2.2321,-22,0;1.2321,-22,0;2.2321,-21,0;1.2321,-21,0;1.2321,-20,0;2.2321,-20,0;1.2321,-19,0;2.2321,-19,0;1.2321,-18,0;2.2321,-18,0;1.2321,-17,0;2.2321,-17,0;1.2321,-16,0;2.2321,-16,0;1.2321,-15,0;2.2321,-15,0;1.2321,-14,0;2.2321,-14,0;1.2321,-13,0;2.2321,-13,0;1.2321,-12,0;2.2321,-12,0;1.2321,-11,0;2.2321,-11,0;1.2321,-10,0;2.2321,-10,0;1.2321,-9,0;2.2321,-9,0;1.2321,-8,0;2.2321,-8,0;1.2321,-7,0;2.2321,-7,0;1.2321,-6,0;2.2321,-6,0;1.2321,-5,0;2.2321,-5,0;1.2321,-4,0;2.2321,-4,0;-.433,3.2604,0;
DuplicatesChEBI187768
mol2_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187768.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187768.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187768.sdf